methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate

C11H12N2O2S2 — CID 54192961

IUPACmethyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate
SMILESC/N=C(\SC)C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O2S2/c1-13-11(16-2)10(8-12)17(14,15)9-6-4-3-5-7-9/h3-7,10H,1-2H3/b13-11-
InChIKeyPJUFDAYAPAZPIO-QBFSEMIESA-N
MW268.36 g/mol
LogP1.74
Rot. Bonds3

About methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate

methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate (PubChem CID 54192961) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate
PubChem CID54192961
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Namemethyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate
SMILESC/N=C(\SC)C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O2S2/c1-13-11(16-2)10(8-12)17(14,15)9-6-4-3-5-7-9/h3-7,10H,1-2H3/b13-11-
InChIKeyPJUFDAYAPAZPIO-QBFSEMIESA-N
XLogP1.74
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(Phenylsulphonyl)propiononitrile
CID 82413
Nsc229494
CID 313829
4-(Benzenesulfonyl)butanenitrile
CID 9548462
2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
CID 46837864
4-Isothiocyanatobutylsulfonylbenzene
CID 155520145
2-Phenyl-sulfonylpropionitril
CID 18790960
Phenyl sulfonyl malononitrile
CID 20715357
Hexanenitrile, 2-(phenylsulfonyl)-
CID 11053683
2-(Benzenesulfonyl)butanenitrile
CID 15191920
2-(Benzenesulfonyl)octa-6,7-dienenitrile
CID 11021655
2-(benzenesulfonyl)-N-methyl-2-methylsulfonylethenimine
CID 101176832
phenylsulfonyl-acetone N-methylimine
CID 129779628

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate?
The IUPAC name of methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate (CID 54192961) is methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate is C/N=C(\SC)C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate?
The InChIKey is PJUFDAYAPAZPIO-QBFSEMIESA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-13-11(16-2)10(8-12)17(14,15)9-6-4-3-5-7-9/h3-7,10H,1-2H3/b13-11-.
What are the key properties of methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate?
methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate has a molecular weight of 268.36 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-2-cyano-N-methylethanimidothioate is sourced from PubChem (CID 54192961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).